2-(5-bromo-1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile

C15H9BrF3N3 — CID 133471718

IUPAC2-(5-bromo-1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1N1Cc2ccc(Br)cc2C1
InChIInChI=1S/C15H9BrF3N3/c16-12-3-1-10-7-22(8-11(10)5-12)14-9(6-20)2-4-13(21-14)15(17,18)19/h1-5H,7-8H2
InChIKeyPRPLZYOWIKSQHJ-UHFFFAOYSA-N
MW368.16 g/mol
LogP4.25
Rot. Bonds1

About 2-(5-bromo-1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile

2-(5-bromo-1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 133471718) has the molecular formula C15H9BrF3N3 and a molecular weight of 368.16 g/mol. Its IUPAC name is 2-(5-bromo-1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(5-bromo-1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID133471718
Molecular FormulaC15H9BrF3N3
Molecular Weight368.16 g/mol
Exact Mass366.99
IUPAC Name2-(5-bromo-1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1N1Cc2ccc(Br)cc2C1
InChIInChI=1S/C15H9BrF3N3/c16-12-3-1-10-7-22(8-11(10)5-12)14-9(6-20)2-4-13(21-14)15(17,18)19/h1-5H,7-8H2
InChIKeyPRPLZYOWIKSQHJ-UHFFFAOYSA-N
XLogP4.25
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.16
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(5-bromo-1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 133471718) is 2-(5-bromo-1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(5-bromo-1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(5-bromo-1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1ccc(C(F)(F)F)nc1N1Cc2ccc(Br)cc2C1.
What is the InChIKey of 2-(5-bromo-1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is PRPLZYOWIKSQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3N3/c16-12-3-1-10-7-22(8-11(10)5-12)14-9(6-20)2-4-13(21-14)15(17,18)19/h1-5H,7-8H2.
What are the key properties of 2-(5-bromo-1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-(5-bromo-1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 368.16 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 133471718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).